data_73Y # _chem_comp.id 73Y _chem_comp.name "6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H18 Br N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-22 _chem_comp.pdbx_modified_date 2017-09-08 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 532.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 73Y _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5LRZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 73Y C4 C1 C 0 1 Y N N 7.712 11.104 24.393 2.484 -1.303 -0.587 C4 73Y 1 73Y C5 C2 C 0 1 Y N N 6.473 11.737 24.527 1.561 -0.266 -0.745 C5 73Y 2 73Y C6 C3 C 0 1 Y N N 5.307 11.081 24.113 0.296 -0.550 -1.256 C6 73Y 3 73Y C7 C4 C 0 1 N N R 4.145 11.953 24.334 -0.472 0.747 -1.311 C7 73Y 4 73Y C8 C5 C 0 1 Y N N 6.074 13.048 25.085 1.662 1.184 -0.456 C8 73Y 5 73Y C9 C6 C 0 1 Y N N 4.681 13.150 24.988 0.464 1.808 -0.785 C9 73Y 6 73Y C10 C7 C 0 1 Y N N 4.015 14.277 25.462 0.313 3.167 -0.604 C10 73Y 7 73Y C11 C8 C 0 1 Y N N 4.725 15.306 26.050 1.354 3.924 -0.092 C11 73Y 8 73Y C12 C9 C 0 1 Y N N 6.102 15.227 26.157 2.551 3.323 0.242 C12 73Y 9 73Y C13 C10 C 0 1 Y N N 6.797 14.120 25.664 2.718 1.953 0.065 C13 73Y 10 73Y C15 C11 C 0 1 Y N N 8.287 14.160 25.709 4.003 1.308 0.423 C15 73Y 11 73Y C1 C12 C 0 1 Y N N 5.379 9.791 23.590 -0.040 -1.842 -1.603 C1 73Y 12 73Y C2 C13 C 0 1 Y N N 7.772 9.816 23.874 2.140 -2.591 -0.943 C2 73Y 13 73Y C3 C14 C 0 1 Y N N 6.609 9.159 23.483 0.880 -2.863 -1.444 C3 73Y 14 73Y N14 N1 N 0 1 N N N 3.030 11.336 25.067 -1.666 0.663 -0.466 N14 73Y 15 73Y C16 C15 C 0 1 Y N N 0.728 9.756 26.470 -4.272 -1.065 0.660 C16 73Y 16 73Y C17 C16 C 0 1 Y N N -0.463 9.696 27.178 -5.408 -1.103 1.451 C17 73Y 17 73Y N18 N2 N 0 1 Y N N -1.596 10.263 26.736 -6.256 -0.096 1.487 N18 73Y 18 73Y C19 C17 C 0 1 Y N N 0.780 10.460 25.248 -4.014 0.070 -0.113 C19 73Y 19 73Y C20 C18 C 0 1 Y N N -0.376 11.014 24.755 -4.939 1.132 -0.053 C20 73Y 20 73Y C21 C19 C 0 1 Y N N -1.518 10.856 25.529 -6.070 1.001 0.776 C21 73Y 21 73Y N22 N3 N 0 1 Y N N -2.548 11.312 24.763 -6.779 2.176 0.630 N22 73Y 22 73Y C23 C20 C 0 1 Y N N -2.002 11.741 23.601 -6.091 2.957 -0.245 C23 73Y 23 73Y N24 N4 N 0 1 Y N N -0.693 11.608 23.545 -5.014 2.341 -0.642 N24 73Y 24 73Y C25 C21 C 0 1 N N N 2.053 10.644 24.460 -2.810 0.155 -0.965 C25 73Y 25 73Y O26 O1 O 0 1 N N N 2.122 10.305 23.280 -2.852 -0.233 -2.116 O26 73Y 26 73Y C27 C22 C 0 1 Y N N 8.983 14.224 26.908 4.715 0.591 -0.528 C27 73Y 27 73Y N28 N5 N 0 1 Y N N 10.354 14.037 24.480 5.645 0.863 2.072 N28 73Y 28 73Y C29 C23 C 0 1 Y N N 9.037 14.091 24.534 4.513 1.422 1.727 C29 73Y 29 73Y C30 C24 C 0 1 Y N N 11.052 14.092 25.665 6.373 0.155 1.200 C30 73Y 30 73Y C31 C25 C 0 1 Y N N 10.395 14.202 26.917 5.928 -0.001 -0.137 C31 73Y 31 73Y C32 C26 C 0 1 Y N N 11.183 14.302 28.094 6.703 -0.743 -1.044 C32 73Y 32 73Y C33 C27 C 0 1 Y N N 12.552 14.303 28.020 7.873 -1.302 -0.629 C33 73Y 33 73Y C34 C28 C 0 1 Y N N 13.197 14.195 26.787 8.312 -1.150 0.684 C34 73Y 34 73Y C35 C29 C 0 1 Y N N 12.471 14.070 25.629 7.585 -0.438 1.589 C35 73Y 35 73Y BR3 BR1 BR 0 0 N N N 2.230 8.828 27.171 -3.077 -2.530 0.633 BR36 73Y 36 73Y H1 H1 H 0 1 N N N 8.617 11.613 24.691 3.467 -1.096 -0.192 H1 73Y 37 73Y H2 H2 H 0 1 N N N 3.765 12.256 23.347 -0.754 0.973 -2.340 H2 73Y 38 73Y H3 H3 H 0 1 N N N 2.941 14.347 25.370 -0.621 3.644 -0.862 H3 73Y 39 73Y H4 H4 H 0 1 N N N 4.204 16.174 26.427 1.228 4.988 0.047 H4 73Y 40 73Y H5 H5 H 0 1 N N N 6.647 16.032 26.628 3.360 3.918 0.640 H5 73Y 41 73Y H6 H6 H 0 1 N N N 4.480 9.285 23.269 -1.021 -2.056 -1.998 H6 73Y 42 73Y H7 H7 H 0 1 N N N 8.727 9.322 23.774 2.855 -3.391 -0.820 H7 73Y 43 73Y H8 H8 H 0 1 N N N 6.665 8.153 23.095 0.615 -3.874 -1.715 H8 73Y 44 73Y H9 H9 H 0 1 N N N 2.998 11.436 26.061 -1.633 0.973 0.452 H9 73Y 45 73Y H10 H10 H 0 1 N N N -0.479 9.172 28.122 -5.603 -1.980 2.051 H10 73Y 46 73Y H11 H11 H 0 1 N N N -3.517 11.327 25.010 -7.613 2.403 1.070 H11 73Y 47 73Y H12 H12 H 0 1 N N N -2.587 12.155 22.793 -6.393 3.943 -0.565 H12 73Y 48 73Y H14 H14 H 0 1 N N N 8.441 14.291 27.840 4.347 0.491 -1.539 H14 73Y 49 73Y H15 H15 H 0 1 N N N 8.498 14.081 23.598 3.958 1.985 2.463 H15 73Y 50 73Y H16 H16 H 0 1 N N N 10.699 14.378 29.057 6.373 -0.868 -2.065 H16 73Y 51 73Y H17 H17 H 0 1 N N N 13.137 14.388 28.924 8.468 -1.872 -1.327 H17 73Y 52 73Y H18 H18 H 0 1 N N N 14.276 14.210 26.744 9.243 -1.604 0.989 H18 73Y 53 73Y H19 H19 H 0 1 N N N 12.982 13.954 24.685 7.942 -0.327 2.603 H19 73Y 54 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 73Y O26 C25 DOUB N N 1 73Y C3 C1 DOUB Y N 2 73Y C3 C2 SING Y N 3 73Y N24 C23 DOUB Y N 4 73Y N24 C20 SING Y N 5 73Y C1 C6 SING Y N 6 73Y C23 N22 SING Y N 7 73Y C2 C4 DOUB Y N 8 73Y C6 C7 SING N N 9 73Y C6 C5 DOUB Y N 10 73Y C7 C9 SING N N 11 73Y C7 N14 SING N N 12 73Y C4 C5 SING Y N 13 73Y C25 N14 SING N N 14 73Y C25 C19 SING N N 15 73Y N28 C29 DOUB Y N 16 73Y N28 C30 SING Y N 17 73Y C5 C8 SING N N 18 73Y C29 C15 SING Y N 19 73Y C20 C19 DOUB Y N 20 73Y C20 C21 SING Y N 21 73Y N22 C21 SING Y N 22 73Y C9 C8 DOUB Y N 23 73Y C9 C10 SING Y N 24 73Y C8 C13 SING Y N 25 73Y C19 C16 SING Y N 26 73Y C10 C11 DOUB Y N 27 73Y C21 N18 DOUB Y N 28 73Y C35 C30 DOUB Y N 29 73Y C35 C34 SING Y N 30 73Y C13 C15 SING N N 31 73Y C13 C12 DOUB Y N 32 73Y C30 C31 SING Y N 33 73Y C15 C27 DOUB Y N 34 73Y C11 C12 SING Y N 35 73Y C16 BR3 SING N N 36 73Y C16 C17 DOUB Y N 37 73Y N18 C17 SING Y N 38 73Y C34 C33 DOUB Y N 39 73Y C27 C31 SING Y N 40 73Y C31 C32 DOUB Y N 41 73Y C33 C32 SING Y N 42 73Y C4 H1 SING N N 43 73Y C7 H2 SING N N 44 73Y C10 H3 SING N N 45 73Y C11 H4 SING N N 46 73Y C12 H5 SING N N 47 73Y C1 H6 SING N N 48 73Y C2 H7 SING N N 49 73Y C3 H8 SING N N 50 73Y N14 H9 SING N N 51 73Y C17 H10 SING N N 52 73Y N22 H11 SING N N 53 73Y C23 H12 SING N N 54 73Y C27 H14 SING N N 55 73Y C29 H15 SING N N 56 73Y C32 H16 SING N N 57 73Y C33 H17 SING N N 58 73Y C34 H18 SING N N 59 73Y C35 H19 SING N N 60 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 73Y InChI InChI 1.03 "InChI=1S/C29H18BrN5O/c30-22-14-32-28-27(33-15-34-28)25(22)29(36)35-26-20-8-3-2-7-19(20)24-18(9-5-10-21(24)26)17-12-16-6-1-4-11-23(16)31-13-17/h1-15,26H,(H,35,36)(H,32,33,34)/t26-/m1/s1" 73Y InChIKey InChI 1.03 RAMVCRWNNFBAKK-AREMUKBSSA-N 73Y SMILES_CANONICAL CACTVS 3.385 "Brc1cnc2[nH]cnc2c1C(=O)N[C@@H]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6" 73Y SMILES CACTVS 3.385 "Brc1cnc2[nH]cnc2c1C(=O)N[CH]3c4ccccc4c5c3cccc5c6cnc7ccccc7c6" 73Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)cc(cn2)c3cccc4c3-c5ccccc5[C@H]4NC(=O)c6c(cnc7c6nc[nH]7)Br" 73Y SMILES "OpenEye OEToolkits" 2.0.5 "c1ccc2c(c1)cc(cn2)c3cccc4c3-c5ccccc5C4NC(=O)c6c(cnc7c6nc[nH]7)Br" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 73Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6-bromanyl-~{N}-[(9~{R})-4-quinolin-3-yl-9~{H}-fluoren-9-yl]-3~{H}-imidazo[4,5-b]pyridine-7-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 73Y "Create component" 2016-08-22 EBI 73Y "Initial release" 2017-09-13 RCSB #